1-bromo-1,1,3,3,3-pentafluoro-2-iodo-2-(trifluoromethyl)propane

C4BrF8I — CID 22613612

IUPAC1-bromo-1,1,3,3,3-pentafluoro-2-iodo-2-(trifluoromethyl)propane
SMILESFC(F)(F)C(I)(C(F)(F)F)C(F)(F)Br
InChIInChI=1S/C4BrF8I/c5-2(6,7)1(14,3(8,9)10)4(11,12)13
InChIKeyQFUPCQOEAWRBJY-UHFFFAOYSA-N
MW406.84 g/mol
LogP4.27
Rot. Bonds1

About 1-bromo-1,1,3,3,3-pentafluoro-2-iodo-2-(trifluoromethyl)propane

1-bromo-1,1,3,3,3-pentafluoro-2-iodo-2-(trifluoromethyl)propane (PubChem CID 22613612) has the molecular formula C4BrF8I and a molecular weight of 406.84 g/mol. Its IUPAC name is 1-bromo-1,1,3,3,3-pentafluoro-2-iodo-2-(trifluoromethyl)propane.

Molecular Properties

Compound Name1-bromo-1,1,3,3,3-pentafluoro-2-iodo-2-(trifluoromethyl)propane
PubChem CID22613612
Molecular FormulaC4BrF8I
Molecular Weight406.84 g/mol
Exact Mass405.81
IUPAC Name1-bromo-1,1,3,3,3-pentafluoro-2-iodo-2-(trifluoromethyl)propane
SMILESFC(F)(F)C(I)(C(F)(F)F)C(F)(F)Br
InChIInChI=1S/C4BrF8I/c5-2(6,7)1(14,3(8,9)10)4(11,12)13
InChIKeyQFUPCQOEAWRBJY-UHFFFAOYSA-N
XLogP4.27
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds1
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.84
LogP ≤ 54.27
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-bromo-1,1,3,3,3-pentafluoro-2-iodo-2-(trifluoromethyl)propane?
The IUPAC name of 1-bromo-1,1,3,3,3-pentafluoro-2-iodo-2-(trifluoromethyl)propane (CID 22613612) is 1-bromo-1,1,3,3,3-pentafluoro-2-iodo-2-(trifluoromethyl)propane.
What is the SMILES notation for 1-bromo-1,1,3,3,3-pentafluoro-2-iodo-2-(trifluoromethyl)propane?
The canonical SMILES for 1-bromo-1,1,3,3,3-pentafluoro-2-iodo-2-(trifluoromethyl)propane is FC(F)(F)C(I)(C(F)(F)F)C(F)(F)Br.
What is the InChIKey of 1-bromo-1,1,3,3,3-pentafluoro-2-iodo-2-(trifluoromethyl)propane?
The InChIKey is QFUPCQOEAWRBJY-UHFFFAOYSA-N. The full InChI is InChI=1S/C4BrF8I/c5-2(6,7)1(14,3(8,9)10)4(11,12)13.
What are the key properties of 1-bromo-1,1,3,3,3-pentafluoro-2-iodo-2-(trifluoromethyl)propane?
1-bromo-1,1,3,3,3-pentafluoro-2-iodo-2-(trifluoromethyl)propane has a molecular weight of 406.84 g/mol, XLogP of 4.27, 1 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 1-bromo-1,1,3,3,3-pentafluoro-2-iodo-2-(trifluoromethyl)propane is sourced from PubChem (CID 22613612), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).